1-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 235590
• Molecular Formular: C13H20F3NO
• Molecular Mass: 263.2992096
• Monoisotopic Mass: 263.14969893
• SMILES: c1(c(n(c(c1)C)CCC(C)C)C)C(C(F)(F)F)O
• Canonical SMILES: CC(CCn1c(C)cc(c1C)C(C(F)(F)F)O)C
• InChI: InChI=1S/C13H20F3NO/c1-8(2)5-6-17-9(3)7-11(10(17)4)12(18)13(14,15)16/h7-8,12,18H,5-6H2,1-4H3
• InChIKey: WSVSIIXHQCSQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
• Synonyms: 1-[2,5-dimethyl-1-(3-methylbutyl)-1H-pyrrol-3-yl]-2,2,2-trifluoroethanol

Database IDs

• MDL Number: MFCD06357363
• PubChem SID: 164291500
• PubChem CID: 3710392

CALCULATED PROPERTIES

• Acid pKa: 10.813707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5343583
• LogD (pH = 7.4): 3.534193
• Log P: 3.5343604
• Molar Refractivity: 66.3713 cm^3
• Polarizability: 24.246895 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.178

Product Information

• Purity: 95%